Environmental Stability of Actinide Oxides Mapped by Integrated and Accurate First-Principles Calculations
Tian-Yu Sun,
Jin-Tao Ye,
Guoren Zhang
et al.
Abstract:The
synthesis, storage, application, and disposal of various actinide
materials in the fields of nuclear-fuel-based clean energy and actinide-metal-based
metallurgy always closely correlate with the stabilities of U and
Pu oxides in many atmospheric and aqueous environments. It is technologically
important to jointly evaluate both the thermodynamic and electrochemical
stabilities of actinide oxides there, for which free energy of formation
(Δf
G) is the key physical quantity.
Due to various unavoidable technic… Show more
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